In this work we employ the GW approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS2. For the bulk system, we find that the inclusion of these many-body effects leads to important changes in the band structure, especially in the low-energy regime around the Fermi level, and that our calculations are in good agreement with recent ARPES measurements. In the case of a free-standing monolayer NbS2, we observe a strong increase of the screened Coulomb interaction and the quasiparticle corrections as compared to bulk. In this case we also perform calculations to include the effect of screening by a substrate. We report in detail the results of our convergence tests and computational parameters, to serve as a solid basis for future studies.
Heil, C., Schlipf, M., & Giustino, F. (2018). Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS2. Physical Review / B, 98, . https://doi.org/10.1103/PhysRevB.98.075120